[(10E,12Z)-hexadeca-10,12-dienyl] acetate

C18H32O2 — CID 14479659

IUPAC[(10E,12Z)-hexadeca-10,12-dienyl] acetate
SMILESCCC/C=C\C=C\CCCCCCCCCOC(C)=O
InChIInChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h5-8H,3-4,9-17H2,1-2H3/b6-5-,8-7+
InChIKeyCMCBHGAXGCXMIP-IGTJQSIKSA-N
MW280.45 g/mol
LogP5.58
Rot. Bonds13

About [(10E,12Z)-hexadeca-10,12-dienyl] acetate

[(10E,12Z)-hexadeca-10,12-dienyl] acetate (PubChem CID 14479659) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is [(10E,12Z)-hexadeca-10,12-dienyl] acetate.

Molecular Properties

Compound Name[(10E,12Z)-hexadeca-10,12-dienyl] acetate
PubChem CID14479659
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name[(10E,12Z)-hexadeca-10,12-dienyl] acetate
SMILESCCC/C=C\C=C\CCCCCCCCCOC(C)=O
InChIInChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h5-8H,3-4,9-17H2,1-2H3/b6-5-,8-7+
InChIKeyCMCBHGAXGCXMIP-IGTJQSIKSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Ethyl Oleate
CID 5363269
11-Tetradecenyl acetate, (11E)-
CID 5367650
Butyl Oleate
CID 5354342
11-Tetradecenyl acetate, (11Z)-
CID 5367692
Ethyl linolenate
CID 5367460
(Z)-9-Tetradecenyl acetate
CID 5364714
9,12-Tetradecadien-1-ol, 1-acetate, (9E,12Z)-
CID 6436633
Prodlure
CID 6441057
Cetyl Oleate
CID 5377655
4-Tridecen-1-yl acetate, (4E)-
CID 5365748
Ethyl Linoleate
CID 5282184
Decyl Oleate
CID 5363234

Frequently Asked Questions

What is the IUPAC name of [(10E,12Z)-hexadeca-10,12-dienyl] acetate?
The IUPAC name of [(10E,12Z)-hexadeca-10,12-dienyl] acetate (CID 14479659) is [(10E,12Z)-hexadeca-10,12-dienyl] acetate.
What is the SMILES notation for [(10E,12Z)-hexadeca-10,12-dienyl] acetate?
The canonical SMILES for [(10E,12Z)-hexadeca-10,12-dienyl] acetate is CCC/C=C\C=C\CCCCCCCCCOC(C)=O.
What is the InChIKey of [(10E,12Z)-hexadeca-10,12-dienyl] acetate?
The InChIKey is CMCBHGAXGCXMIP-IGTJQSIKSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h5-8H,3-4,9-17H2,1-2H3/b6-5-,8-7+.
What are the key properties of [(10E,12Z)-hexadeca-10,12-dienyl] acetate?
[(10E,12Z)-hexadeca-10,12-dienyl] acetate has a molecular weight of 280.45 g/mol, XLogP of 5.58, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(10E,12Z)-hexadeca-10,12-dienyl] acetate is sourced from PubChem (CID 14479659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).